Information card for entry 7128694

Structure parameters

• Formula: C27 H23 N O4
• Calculated formula: C27 H23 N O4
• SMILES: N1([C@@H]2[C@@](Cc3ccccc13)(CO)Cc1c(c3ccccc3oc1=O)O2)Cc1ccccc1.N1([C@H]2[C@](Cc3ccccc13)(CO)Cc1c(c3ccccc3oc1=O)O2)Cc1ccccc1
• Title of publication: Selective construction of fused heterocycles by an iridium-catalyzed reductive three-component annulation reaction.
• Authors of publication: Gong, Lingzhen; Zhao, He; Yang, Jian; Jiang, Huanfeng; Zhang, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 67
• Pages of publication: 8292 - 8295
• a: 6.2206 ± 0.0006 Å
• b: 18.2032 ± 0.0013 Å
• c: 18.9733 ± 0.0015 Å
• α: 90°
• β: 94.68 ± 0.007°
• γ: 90°
• Cell volume: 2141.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No